data_7YI
# 
_chem_comp.id                                    7YI 
_chem_comp.name                                  "benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H36 N4 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-23 
_chem_comp.pdbx_modified_date                    2022-07-15 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        500.587 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7YI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7RVX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
7YI C1  C1  C 0 1 Y N N 19.969 -7.076 11.912 8.880  2.978  -0.348 C1  7YI 1  
7YI C11 C2  C 0 1 N N S 15.899 -1.923 8.366  1.602  -1.549 0.262  C11 7YI 2  
7YI C12 C3  C 0 1 N N N 15.671 -0.500 7.944  0.290  -0.974 -0.207 C12 7YI 3  
7YI C14 C4  C 0 1 N N S 16.069 1.267  6.299  -2.113 -1.157 -0.569 C14 7YI 4  
7YI C15 C5  C 0 1 N N N 14.617 1.384  5.893  -2.707 -0.493 0.647  C15 7YI 5  
7YI C17 C6  C 0 1 N N S 12.575 2.714  5.857  -4.483 0.762  1.745  C17 7YI 6  
7YI C19 C7  C 0 1 N N N 11.633 2.807  7.059  -5.452 1.861  1.303  C19 7YI 7  
7YI C2  C8  C 0 1 Y N N 19.505 -6.189 12.885 8.569  2.412  0.874  C2  7YI 8  
7YI C20 C9  C 0 1 N N S 11.721 1.519  7.849  -4.677 2.964  0.579  C20 7YI 9  
7YI C21 C10 C 0 1 N N N 11.118 0.377  7.044  -5.631 4.103  0.149  C21 7YI 10 
7YI C22 C11 C 0 1 N N N 10.156 -0.338 7.996  -5.986 3.688  -1.296 C22 7YI 11 
7YI C24 C12 C 0 1 N N N 10.850 1.591  9.064  -4.110 2.444  -0.724 C24 7YI 12 
7YI C25 C13 C 0 1 N N N 12.521 3.961  4.967  -5.236 -0.278 2.576  C25 7YI 13 
7YI C28 C14 C 0 1 N N N 18.816 2.575  6.410  -3.378 -2.647 -3.628 C28 7YI 14 
7YI C29 C15 C 0 1 N N N 19.424 2.403  5.021  -3.270 -4.027 -2.976 C29 7YI 15 
7YI C3  C16 C 0 1 Y N N 19.477 -4.820 12.629 7.722  1.322  0.935  C3  7YI 16 
7YI C30 C17 C 0 1 N N N 14.542 -2.571 8.607  1.463  -2.022 1.710  C30 7YI 17 
7YI C31 C18 C 0 1 N N N 14.730 -4.084 8.606  2.695  -2.643 2.371  C31 7YI 18 
7YI C32 C19 C 0 1 N N N 14.087 -3.389 7.412  1.514  -3.530 1.969  C32 7YI 19 
7YI C34 C20 C 0 1 N N N 17.004 1.550  5.111  -3.055 -2.257 -1.061 C34 7YI 20 
7YI C4  C21 C 0 1 Y N N 19.909 -4.342 11.396 7.185  0.798  -0.226 C4  7YI 21 
7YI C5  C22 C 0 1 Y N N 20.376 -5.231 10.425 7.496  1.364  -1.448 C5  7YI 22 
7YI C6  C23 C 0 1 Y N N 20.407 -6.602 10.679 8.339  2.458  -1.509 C6  7YI 23 
7YI C7  C24 C 0 1 N N N 19.894 -2.852 11.117 6.262  -0.392 -0.160 C7  7YI 24 
7YI C8  C25 C 0 1 N N N 18.453 1.358  5.567  -2.522 -2.835 -2.374 C8  7YI 25 
7YI C9  C26 C 0 1 N N N 17.918 -2.419 9.649  3.935  -0.879 0.052  C9  7YI 26 
7YI N10 N1  N 0 1 N N N 16.653 -2.013 9.600  2.642  -0.521 0.181  N10 7YI 27 
7YI N13 N2  N 0 1 N N N 16.339 -0.043 6.867  -0.816 -1.744 -0.220 N13 7YI 28 
7YI N16 N3  N 0 1 N N N 13.934 2.450  6.327  -3.905 0.118  0.563  N16 7YI 29 
7YI N23 N4  N 0 1 N N N 10.049 0.532  9.151  -4.858 2.869  -1.756 N23 7YI 30 
7YI O26 O1  O 0 1 N N N 10.883 2.529  9.833  -3.123 1.746  -0.822 O26 7YI 31 
7YI O27 O2  O 0 1 N N N 11.271 4.060  4.291  -6.352 -0.768 1.830  O27 7YI 32 
7YI O29 O3  O 0 1 N N N 18.557 -2.814 8.677  4.238  -2.054 0.002  O29 7YI 33 
7YI O33 O4  O 0 1 N N N 14.889 0.176  8.590  0.230  0.181  -0.572 O33 7YI 34 
7YI O38 O5  O 0 1 N N N 14.091 0.523  5.194  -2.107 -0.509 1.701  O38 7YI 35 
7YI O8  O6  O 0 1 N N N 18.565 -2.353 10.946 4.891  0.066  -0.022 O8  7YI 36 
7YI H1  H1  H 0 1 N N N 19.988 -8.136 12.117 9.542  3.830  -0.396 H1  7YI 37 
7YI H2  H2  H 0 1 N N N 16.420 -2.464 7.563  1.876  -2.393 -0.372 H2  7YI 38 
7YI H3  H3  H 0 1 N N N 16.267 2.030  7.066  -1.976 -0.416 -1.357 H3  7YI 39 
7YI H4  H4  H 0 1 N N N 12.248 1.859  5.247  -3.686 1.201  2.345  H4  7YI 40 
7YI H5  H5  H 0 1 N N N 11.930 3.653  7.697  -6.198 1.439  0.630  H5  7YI 41 
7YI H6  H6  H 0 1 N N N 10.601 2.956  6.709  -5.948 2.281  2.178  H6  7YI 42 
7YI H7  H7  H 0 1 N N N 19.167 -6.565 13.839 8.988  2.821  1.781  H7  7YI 43 
7YI H8  H8  H 0 1 N N N 12.763 1.296  8.121  -3.881 3.350  1.215  H8  7YI 44 
7YI H9  H9  H 0 1 N N N 10.574 0.768  6.172  -6.521 4.124  0.778  H9  7YI 45 
7YI H10 H10 H 0 1 N N N 11.906 -0.312 6.706  -5.121 5.065  0.164  H10 7YI 46 
7YI H11 H11 H 0 1 N N N 9.173  -0.473 7.522  -6.905 3.103  -1.306 H11 7YI 47 
7YI H12 H12 H 0 1 N N N 10.560 -1.319 8.288  -6.092 4.571  -1.927 H12 7YI 48 
7YI H13 H13 H 0 1 N N N 13.328 3.905  4.222  -4.568 -1.105 2.816  H13 7YI 49 
7YI H14 H14 H 0 1 N Y N 12.662 4.854  5.593  -5.590 0.182  3.499  H14 7YI 50 
7YI H15 H15 H 0 1 N N N 19.446 2.456  7.304  -2.858 -2.495 -4.574 H15 7YI 51 
7YI H16 H16 H 0 1 N N N 18.069 3.362  6.589  -4.321 -2.111 -3.518 H16 7YI 52 
7YI H17 H17 H 0 1 N N N 20.491 2.160  4.914  -4.141 -4.399 -2.437 H17 7YI 53 
7YI H18 H18 H 0 1 N N N 19.115 3.065  4.199  -2.678 -4.783 -3.493 H18 7YI 54 
7YI H19 H19 H 0 1 N N N 19.122 -4.134 13.383 7.479  0.879  1.890  H19 7YI 55 
7YI H20 H20 H 0 1 N N N 13.808 -2.099 9.277  0.802  -1.426 2.338  H20 7YI 56 
7YI H21 H21 H 0 1 N N N 14.121 -4.715 9.270  3.605  -2.715 1.775  H21 7YI 57 
7YI H22 H22 H 0 1 N N N 15.739 -4.514 8.516  2.845  -2.455 3.435  H22 7YI 58 
7YI H23 H23 H 0 1 N N N 14.631 -3.319 6.459  0.886  -3.924 2.767  H23 7YI 59 
7YI H24 H24 H 0 1 N N N 13.013 -3.520 7.213  1.646  -4.184 1.107  H24 7YI 60 
7YI H25 H25 H 0 1 N N N 16.859 2.584  4.765  -3.113 -3.048 -0.313 H25 7YI 61 
7YI H26 H26 H 0 1 N N N 16.779 0.854  4.290  -4.048 -1.839 -1.225 H26 7YI 62 
7YI H27 H27 H 0 1 N N N 20.715 -4.854 9.471  7.073  0.957  -2.355 H27 7YI 63 
7YI H28 H28 H 0 1 N N N 20.767 -7.288 9.927  8.581  2.901  -2.464 H28 7YI 64 
7YI H29 H29 H 0 1 N N N 20.468 -2.657 10.199 6.359  -0.978 -1.074 H29 7YI 65 
7YI H30 H30 H 0 1 N N N 20.364 -2.328 11.962 6.527  -1.010 0.698  H30 7YI 66 
7YI H31 H31 H 0 1 N N N 18.816 0.359  5.850  -1.439 -2.807 -2.494 H31 7YI 67 
7YI H32 H32 H 0 1 N N N 16.201 -1.758 10.455 2.401  0.418  0.221  H32 7YI 68 
7YI H33 H33 H 0 1 N N N 17.039 -0.621 6.447  -0.754 -2.686 0.001  H33 7YI 69 
7YI H34 H34 H 0 1 N N N 14.359 3.075  6.982  -4.385 0.130  -0.280 H34 7YI 70 
7YI H35 H35 H 0 1 N N N 9.442  0.356  9.926  -4.676 2.660  -2.686 H35 7YI 71 
7YI H36 H36 H 0 1 N N N 11.265 4.840  3.748  -6.876 -1.433 2.297  H36 7YI 72 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
7YI O27 C25 SING N N 1  
7YI C25 C17 SING N N 2  
7YI C29 C8  SING N N 3  
7YI C29 C28 SING N N 4  
7YI C34 C8  SING N N 5  
7YI C34 C14 SING N N 6  
7YI O38 C15 DOUB N N 7  
7YI C8  C28 SING N N 8  
7YI C17 N16 SING N N 9  
7YI C17 C19 SING N N 10 
7YI C15 C14 SING N N 11 
7YI C15 N16 SING N N 12 
7YI C14 N13 SING N N 13 
7YI N13 C12 SING N N 14 
7YI C21 C20 SING N N 15 
7YI C21 C22 SING N N 16 
7YI C19 C20 SING N N 17 
7YI C32 C31 SING N N 18 
7YI C32 C30 SING N N 19 
7YI C20 C24 SING N N 20 
7YI C12 C11 SING N N 21 
7YI C12 O33 DOUB N N 22 
7YI C22 N23 SING N N 23 
7YI C11 C30 SING N N 24 
7YI C11 N10 SING N N 25 
7YI C31 C30 SING N N 26 
7YI O29 C9  DOUB N N 27 
7YI C24 N23 SING N N 28 
7YI C24 O26 DOUB N N 29 
7YI N10 C9  SING N N 30 
7YI C9  O8  SING N N 31 
7YI C5  C6  DOUB Y N 32 
7YI C5  C4  SING Y N 33 
7YI C6  C1  SING Y N 34 
7YI O8  C7  SING N N 35 
7YI C7  C4  SING N N 36 
7YI C4  C3  DOUB Y N 37 
7YI C1  C2  DOUB Y N 38 
7YI C3  C2  SING Y N 39 
7YI C1  H1  SING N N 40 
7YI C11 H2  SING N N 41 
7YI C14 H3  SING N N 42 
7YI C17 H4  SING N N 43 
7YI C19 H5  SING N N 44 
7YI C19 H6  SING N N 45 
7YI C2  H7  SING N N 46 
7YI C20 H8  SING N N 47 
7YI C21 H9  SING N N 48 
7YI C21 H10 SING N N 49 
7YI C22 H11 SING N N 50 
7YI C22 H12 SING N N 51 
7YI C25 H13 SING N N 52 
7YI C25 H14 SING N N 53 
7YI C28 H15 SING N N 54 
7YI C28 H16 SING N N 55 
7YI C29 H17 SING N N 56 
7YI C29 H18 SING N N 57 
7YI C3  H19 SING N N 58 
7YI C30 H20 SING N N 59 
7YI C31 H21 SING N N 60 
7YI C31 H22 SING N N 61 
7YI C32 H23 SING N N 62 
7YI C32 H24 SING N N 63 
7YI C34 H25 SING N N 64 
7YI C34 H26 SING N N 65 
7YI C5  H27 SING N N 66 
7YI C6  H28 SING N N 67 
7YI C7  H29 SING N N 68 
7YI C7  H30 SING N N 69 
7YI C8  H31 SING N N 70 
7YI N10 H32 SING N N 71 
7YI N13 H33 SING N N 72 
7YI N16 H34 SING N N 73 
7YI N23 H35 SING N N 74 
7YI O27 H36 SING N N 75 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
7YI SMILES           ACDLabs              12.01 "O=C(OCc1ccccc1)NC(C1CC1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO"                                                                                                                                                             
7YI InChI            InChI                1.03  "InChI=1S/C26H36N4O6/c31-14-20(13-19-10-11-27-23(19)32)28-24(33)21(12-16-6-7-16)29-25(34)22(18-8-9-18)30-26(35)36-15-17-4-2-1-3-5-17/h1-5,16,18-22,31H,6-15H2,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1" 
7YI InChIKey         InChI                1.03  BSCNPZMWSUCVAP-CMOCDZPBSA-N                                                                                                                                                                                                
7YI SMILES_CANONICAL CACTVS               3.385 "OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C4CC4"                                                                                                                                           
7YI SMILES           CACTVS               3.385 "OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)[CH](NC(=O)OCc3ccccc3)C4CC4"                                                                                                                                                 
7YI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)N[C@@H](C2CC2)C(=O)N[C@@H](CC3CC3)C(=O)N[C@@H](C[C@@H]4CCNC4=O)CO"                                                                                                                                       
7YI SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)NC(C2CC2)C(=O)NC(CC3CC3)C(=O)NC(CC4CCNC4=O)CO"                                                                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
7YI "SYSTEMATIC NAME" ACDLabs              12.01 "benzyl [(1S)-1-cyclopropyl-2-{[(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]amino}-2-oxoethyl]carbamate"                                                          
7YI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(phenylmethyl) ~{N}-[(1~{S})-1-cyclopropyl-2-[[(2~{S})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]carbamate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
7YI "Create component" 2021-08-23 RCSB 
7YI "Initial release"  2022-07-20 RCSB 
# 
